Mercurial > repos > chemteam > gmx_energy
comparison energy.xml @ 11:58c3e6711e94 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 0941b05e72c90bcf5521efa52767390864be5033"
author | chemteam |
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date | Wed, 01 Dec 2021 15:33:31 +0000 |
parents | c8d2c0162b6e |
children | 0920286a2d41 |
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10:dae135dfd519 | 11:58c3e6711e94 |
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1 <tool id="gmx_energy" name="Extract energy components with GROMACS" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> | 1 <tool id="gmx_energy" name="Extract energy components with GROMACS" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> |
2 <macros> | 2 <macros> |
3 <import>macros.xml</import> | 3 <import>macros.xml</import> |
4 <token name="@GALAXY_VERSION@">0</token> | 4 <token name="@GALAXY_VERSION@">1</token> |
5 </macros> | 5 </macros> |
6 | 6 |
7 <expand macro="requirements" /> | 7 <expand macro="requirements" /> |
8 | 8 |
9 <command detect_errors="exit_code"><![CDATA[ | 9 <command detect_errors="exit_code"><![CDATA[ |
74 </param> | 74 </param> |
75 <param argument="fmt" type='select' label="Output format" help="Format for output; either standard GROMACS XVG, or Galaxy tabular file."> | 75 <param argument="fmt" type='select' label="Output format" help="Format for output; either standard GROMACS XVG, or Galaxy tabular file."> |
76 <option value="xvg">GROMACS XVG format</option> | 76 <option value="xvg">GROMACS XVG format</option> |
77 <option value="tabular" selected="true">Galaxy tabular</option> | 77 <option value="tabular" selected="true">Galaxy tabular</option> |
78 </param> | 78 </param> |
79 | 79 <expand macro="xvg_or_tab" /> |
80 <expand macro="log" /> | 80 <expand macro="log" /> |
81 | 81 |
82 </inputs> | 82 </inputs> |
83 <outputs> | 83 <outputs> |
84 <data name="output1" format="xvg" from_work_dir="energy.xvg"> | 84 <expand macro="xvg_or_tab_outputs" name="energy" label="GROMACS energy components on ${on_string}"/> |
85 <filter>fmt == 'xvg'</filter> | |
86 </data> | |
87 <data name="output2" format="tabular" from_work_dir="energy.tabular"> | |
88 <filter>fmt == 'tabular'</filter> | |
89 </data> | |
90 <expand macro="log_outputs" /> | 85 <expand macro="log_outputs" /> |
91 </outputs> | 86 </outputs> |
92 <tests> | 87 <tests> |
93 <test> | 88 <test> |
94 <param name="edr_input" value="outp.edr" /> | 89 <param name="edr_input" value="outp.edr" /> |